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	hartrees
Energy at 0K	-984.633434
Energy at 298.15K	-984.639510
HF Energy	-984.633434
Nuclear repulsion energy	336.550912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3671	3544	0.00
2	A_g	3457	3337	0.00
3	A_g	1625	1569	0.00
4	A_g	1429	1379	0.00
5	A_g	1318	1272	0.00
6	A_g	934	902	0.00
7	A_g	675	651	0.00
8	A_g	415	401	0.00
9	A_g	333	321	0.00
10	A_u	666	643	21.95
11	A_u	535	516	268.18
12	A_u	385	372	45.21
13	A_u	42	41	7.65
14	B_g	717	692	0.00
15	B_g	655	632	0.00
16	B_g	514	496	0.00
17	B_u	3673	3545	200.16
18	B_u	3463	3343	214.84
19	B_u	1594	1539	480.28
20	B_u	1414	1365	289.92
21	B_u	1238	1195	122.70
22	B_u	861	831	57.70
23	B_u	458	442	0.93
24	B_u	279	270	26.41

Atom	x (Å)	y (Å)
C1	-0.051	0.764
C2	0.051	-0.764
S3	1.300	1.749
S4	-1.300	-1.749
N5	-1.300	1.216
N6	1.300	-1.216
H7	-2.061	0.543
H8	-1.474	2.208
H9	2.061	-0.543
H10	1.474	-2.208

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5309	1.6722	2.8059	1.3284	2.3970	2.0220	2.0273	2.4836	3.3400
C2	1.5309		2.8059	1.6722	2.3970	1.3284	2.4836	3.3400	2.0220	2.0273
S3	1.6722	2.8059		4.3584	2.6542	2.9650	3.5709	2.8120	2.4148	3.9603
S4	2.8059	1.6722	4.3584		2.9650	2.6542	2.4148	3.9603	3.5709	2.8120
N5	1.3284	2.3970	2.6542	2.9650		3.5605	1.0160	1.0066	3.7936	4.4067
N6	2.3970	1.3284	2.9650	2.6542	3.5605		3.7936	4.4067	1.0160	1.0066
H7	2.0220	2.4836	3.5709	2.4148	1.0160	3.7936		1.7650	4.2626	4.4792
H8	2.0273	3.3400	2.8120	3.9603	1.0066	4.4067	1.7650		4.4792	5.3092
H9	2.4836	2.0220	2.4148	3.5709	3.7936	1.0160	4.2626	4.4792		1.7650
H10	3.3400	2.0273	3.9603	2.8120	4.4067	1.0066	4.4792	5.3092	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.268	C1	C2	N6	113.736
C1	N5	H7	118.588	C1	N5	H8	119.872
C2	C1	S3	122.268	C2	C1	N5	113.736
C2	N6	H9	118.588	C2	N6	H10	119.872
S3	C1	N5	123.996	S4	C2	N6	123.996
H7	N5	H8	121.540	H9	N6	H10	121.540

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.008
2	C	-0.008
3	S	-0.221
4	S	-0.221
5	N	-0.273
6	N	-0.273
7	H	0.247
8	H	0.256
9	H	0.247
10	H	0.256

	x	y	z
x	15.364	3.127	0.000
y	3.127	13.521	0.000
z	0.000	0.000	5.998

<r²>	257.848
(<r²>)^1/2	16.058

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)